5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one

C18H20FIN2O4 — CID 58368313

IUPAC5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one
SMILESCc1c(Cc2ccc(I)cc2F)c(C(=O)COC[C@H](C)O)nn(C)c1=O
InChIInChI=1S/C18H20FIN2O4/c1-10(23)8-26-9-16(24)17-14(11(2)18(25)22(3)21-17)6-12-4-5-13(20)7-15(12)19/h4-5,7,10,23H,6,8-9H2,1-3H3/t10-/m0/s1
InChIKeyXXUCKJYAZXBSLR-JTQLQIEISA-N
MW474.27 g/mol
LogP2.00
Rot. Bonds7

About 5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one

5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one (PubChem CID 58368313) has the molecular formula C18H20FIN2O4 and a molecular weight of 474.27 g/mol. Its IUPAC name is 5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one.

Molecular Properties

Compound Name5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one
PubChem CID58368313
Molecular FormulaC18H20FIN2O4
Molecular Weight474.27 g/mol
Exact Mass474.05
IUPAC Name5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one
SMILESCc1c(Cc2ccc(I)cc2F)c(C(=O)COC[C@H](C)O)nn(C)c1=O
InChIInChI=1S/C18H20FIN2O4/c1-10(23)8-26-9-16(24)17-14(11(2)18(25)22(3)21-17)6-12-4-5-13(20)7-15(12)19/h4-5,7,10,23H,6,8-9H2,1-3H3/t10-/m0/s1
InChIKeyXXUCKJYAZXBSLR-JTQLQIEISA-N
XLogP2.00
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.27
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chloro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one
CID 58368269
5-[(2-fluoro-4-iodophenyl)methyl]-6-(2-methoxyacetyl)-2,4-dimethylpyridazin-3-one
CID 58360691
3-chloro-6-[(2-fluoro-4-iodophenyl)methyl]-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-1-methylpyridin-2-one
CID 58368295
4-chloro-6-[(4S)-4,5-dihydroxypentanoyl]-5-[(2-fluoro-4-iodophenyl)methyl]-2-methylpyridazin-3-one
CID 58368302
4-[(4-bromo-2-fluorophenyl)methyl]-1-(cyclopropylmethyl)-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-3-methylpyridin-2-one
CID 58360705
6-[(2-fluoro-4-methylsulfanylphenyl)methyl]-5-[2-[(2S)-2-hydroxypropoxy]acetyl]-1-methylpyridin-2-one
CID 58368282
1-[5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyrazin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone
CID 58324535
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethyl)-1,5-dimethyl-6-oxopyridazine-3-carboxamide
CID 16666565
2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone
CID 159284362
1-[5-[(4-bromo-2-fluorophenyl)methyl]imidazo[1,5-a]pyridin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone
CID 58324526
1-[5-[(4-bromo-2-fluorophenyl)methyl]-8-fluoroimidazo[1,5-a]pyridin-6-yl]-2-[(2S)-2-hydroxypropoxy]ethanone
CID 58324543
N-(cyclopropylmethoxy)-4-(2-fluoro-4-iodoanilino)-1,5-dimethyl-6-oxopyridazine-3-carboxamide
CID 16667254

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one?
The IUPAC name of 5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one (CID 58368313) is 5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one.
What is the SMILES notation for 5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one?
The canonical SMILES for 5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one is Cc1c(Cc2ccc(I)cc2F)c(C(=O)COC[C@H](C)O)nn(C)c1=O.
What is the InChIKey of 5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one?
The InChIKey is XXUCKJYAZXBSLR-JTQLQIEISA-N. The full InChI is InChI=1S/C18H20FIN2O4/c1-10(23)8-26-9-16(24)17-14(11(2)18(25)22(3)21-17)6-12-4-5-13(20)7-15(12)19/h4-5,7,10,23H,6,8-9H2,1-3H3/t10-/m0/s1.
What are the key properties of 5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one?
5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one has a molecular weight of 474.27 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluoro-4-iodophenyl)methyl]-6-[2-[(2S)-2-hydroxypropoxy]acetyl]-2,4-dimethylpyridazin-3-one is sourced from PubChem (CID 58368313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).